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Compound Detail

CHEMBL1997617

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CN1CCN(C2CCC(n3cc(-c4ccc(Oc5ccccc5)cc4)c4c(N)ncnc43)CC2)CC1

Basic Information

ChEMBL ID CHEMBL1997617
Phase Preclinical
Structure Type MOL
InChI Key FDVSOQRNTAPCHB-UHFFFAOYSA-N
65
Targets
65
Activities
1
Assay Types
0
PK Parameters
0
Publications
0
Known Names

Molecular Properties

482.6
MW (Da)
5.20
ALogP
7
HBA
1
HBD
72.4
PSA (Ų)
0.42
QED
1
Ro5 Violations
5
Rot. Bonds

Drug Information

Molecule Type Small molecule
Availability Unknown
Chirality Unknown

Flags

First in Class Prodrug

Extended Properties

Molecular Formula C29H34N6O
MW 482.63
Aromatic Rings 4
Heavy Atoms 36
NP-Likeness -0.62

Activity Summary

Ki 65 meas. best 9.1

Target Activity Profile

Target Type Best pChEMBL Mean pChEMBL Best (nM) # Data
Tyrosine-protein kinase BTK
CHEMBL5251
Ki 9.1 9.1 0.8 1
Receptor-type tyrosine-protein kinase FLT3
CHEMBL1974
Ki 8.8 8.8 1.6 1
Protein-tyrosine kinase 6
CHEMBL4601
Ki 8.5 8.5 3.2 1
Tyrosine-protein kinase ABL1
CHEMBL1862
Ki 8.4 8.4 4.0 1
Tyrosine-protein kinase Srms
CHEMBL5703
Ki 8.2 8.2 6.3 1
Receptor tyrosine-protein kinase erbB-4
CHEMBL3009
Ki 8.1 8.1 7.9 1
Proto-oncogene tyrosine-protein kinase receptor Ret
CHEMBL2041
Ki 8.1 8.1 7.9 1
Fibroblast growth factor receptor 1
CHEMBL3650
Ki 8.0 8.0 10.0 1
Receptor tyrosine-protein kinase erbB-2
CHEMBL1824
Ki 7.9 7.9 12.6 1
Macrophage colony-stimulating factor 1 receptor
CHEMBL1844
Ki 7.8 7.8 15.8 1
Mast/stem cell growth factor receptor Kit
CHEMBL1936
Ki 7.8 7.8 15.8 1
Tyrosine-protein kinase ITK/TSK
CHEMBL2959
Ki 7.6 7.6 25.1 1
Casein kinase I isoform delta
CHEMBL2828
Ki 7.6 7.6 25.1 1
Fibroblast growth factor receptor 3
CHEMBL2742
Ki 7.6 7.6 25.1 1
Vascular endothelial growth factor receptor 3
CHEMBL1955
Ki 7.5 7.5 31.6 1
Vascular endothelial growth factor receptor 1
CHEMBL1868
Ki 7.5 7.5 31.6 1
Vascular endothelial growth factor receptor 2
CHEMBL279
Ki 7.5 7.5 31.6 1
Epidermal growth factor receptor
CHEMBL203
Ki 7.5 7.5 31.6 1
Serine/threonine-protein kinase Chk2
CHEMBL2527
Ki 7.2 7.2 63.1 1
Mitogen-activated protein kinase kinase kinase kinase 5
CHEMBL4852
Ki 7.2 7.2 63.1 1
Serine/threonine-protein kinase D2
CHEMBL4900
Ki 7.1 7.1 79.4 1
Tyrosine-protein kinase receptor UFO
CHEMBL4895
Ki 6.9 6.9 125.9 1
Serine/threonine-protein kinase D3
CHEMBL2595
Ki 6.7 6.7 199.5 1
Serine/threonine-protein kinase PAK 4
CHEMBL4482
Ki 6.7 6.7 199.5 1
ALK tyrosine kinase receptor
CHEMBL4247
Ki 6.7 6.7 199.5 1
Tyrosine-protein kinase Fer
CHEMBL3982
Ki 6.7 6.7 199.5 1
Serine/threonine-protein kinase 3
CHEMBL4708
Ki 6.6 6.6 251.2 1
Serine/threonine-protein kinase MARK2
CHEMBL3831
Ki 6.6 6.6 251.2 1
Mitogen-activated protein kinase kinase kinase kinase 4
CHEMBL6166
Ki 6.6 6.6 251.2 1
Insulin receptor
CHEMBL1981
Ki 6.6 6.6 251.2 1
NT-3 growth factor receptor
CHEMBL5608
Ki 6.5 6.5 316.2 1
Serine/threonine-protein kinase PAK 1
CHEMBL4600
Ki 6.5 6.5 316.2 1
Aurora kinase B
CHEMBL2185
Ki 6.4 6.4 398.1 1
Maternal embryonic leucine zipper kinase
CHEMBL4578
Ki 6.4 6.4 398.1 1
LIM domain kinase 1
CHEMBL3836
Ki 6.3 6.3 501.2 1
MAP/microtubule affinity-regulating kinase 3
CHEMBL5600
Ki 6.3 6.3 501.2 1
Interleukin-1 receptor-associated kinase 4
CHEMBL3778
Ki 6.2 6.2 631.0 1
Ribosomal protein S6 kinase beta-1
CHEMBL4501
Ki 6.1 6.1 794.3 1
Proto-oncogene tyrosine-protein kinase ROS
CHEMBL5568
Ki 6.0 6.0 1000.0 1
High affinity nerve growth factor receptor
CHEMBL2815
Ki 5.9 5.9 1258.9 1
Protein kinase C delta type
CHEMBL2996
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase MRCK alpha
CHEMBL4516
Ki 5.8 5.8 1584.9 1
Mitogen-activated protein kinase kinase kinase 20
CHEMBL3886
Ki 5.8 5.8 1584.9 1
Serine/threonine-protein kinase Nek2
CHEMBL3835
Ki 5.8 5.8 1584.9 1
Casein kinase I isoform alpha
CHEMBL2793
Ki 5.8 5.8 1584.9 1
3-phosphoinositide-dependent protein kinase 1
CHEMBL2534
Ki 5.7 5.7 1995.3 1
BDNF/NT-3 growth factors receptor
CHEMBL4898
Ki 5.7 5.7 1995.3 1
Calcium/calmodulin-dependent protein kinase type II subunit delta
CHEMBL2801
Ki 5.6 5.6 2511.9 1
MAP kinase-interacting serine/threonine-protein kinase 2
CHEMBL4204
Ki 5.6 5.6 2511.9 1
Misshapen-like kinase 1
CHEMBL5518
Ki 5.6 5.6 2511.9 1

Activity Data Samples

Top measurements by pChEMBL value

Target Type Rel. Value Units pChEMBL Assay PubMed
Tyrosine-protein kinase BTK Ki = 0.7943 nM 9.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor-type tyrosine-protein kinase FLT3 Ki = 1.585 nM 8.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Protein-tyrosine kinase 6 Ki = 3.162 nM 8.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ABL1 Ki = 3.981 nM 8.4 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase Srms Ki = 6.31 nM 8.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Proto-oncogene tyrosine-protein kinase receptor Ret Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-4 Ki = 7.943 nM 8.1 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 1 Ki = 10.0 nM 8.0 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Receptor tyrosine-protein kinase erbB-2 Ki = 12.59 nM 7.9 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mast/stem cell growth factor receptor Kit Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Macrophage colony-stimulating factor 1 receptor Ki = 15.85 nM 7.8 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Casein kinase I isoform delta Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Tyrosine-protein kinase ITK/TSK Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Fibroblast growth factor receptor 3 Ki = 25.12 nM 7.6 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 1 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 3 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Vascular endothelial growth factor receptor 2 Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Epidermal growth factor receptor Ki = 31.62 nM 7.5 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Mitogen-activated protein kinase kinase kinase kinase 5 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -
Serine/threonine-protein kinase Chk2 Ki = 63.1 nM 7.2 PUBCHEM_BIOASSAY: Navigating the Kinome. (Class of assay: other) Panel member na... -

Data from ChEMBL 36 via Core Engine